LAMMPS (18 Feb 2013)
# 3d Lennard-Jones melt

newton          off
package 	gpu force/neigh 0 1 1

variable	x index 2
variable	y index 2
variable	z index 2

variable	xx equal 20*$x
variable	xx equal 20*2
variable	yy equal 20*$y
variable	yy equal 20*2
variable	zz equal 20*$z
variable	zz equal 20*2

units		lj
atom_style	atomic

lattice		fcc 0.8442
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
region		box block 0 ${xx} 0 ${yy} 0 ${zz}
region		box block 0 40 0 ${yy} 0 ${zz}
region		box block 0 40 0 40 0 ${zz}
region		box block 0 40 0 40 0 40
create_box	1 box
Created orthogonal box = (0 0 0) to (67.1838 67.1838 67.1838)
  1 by 2 by 2 MPI processor grid
create_atoms	1 box
Created 256000 atoms
mass		1 1.0

velocity	all create 1.44 87287 loop geom

pair_style	lj/cut/gpu 2.5
pair_coeff	1 1 1.0 1.0 2.5

neighbor	0.3 bin
neigh_modify	delay 0 every 20 check no

fix		1 all nve

thermo 		100
run		1000
Memory usage per processor = 14.5208 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0         1.44   -6.7733685            0   -4.6133769   -5.0196738 
     100   0.75865619   -5.7603258            0    -4.622346   0.19586113 
     200   0.75643076   -5.7572857            0   -4.6226439   0.22641355 
     300   0.74927365   -5.7463989            0   -4.6224928   0.29738053 
     400   0.74049513   -5.7329265            0   -4.6221881   0.37765479 
     500   0.73092165   -5.7182628            0   -4.6218846   0.46899675 
     600   0.72307341   -5.7061845            0   -4.6215786   0.53536825 
     700   0.71593631   -5.6951696            0   -4.6212694   0.59644919 
     800   0.71106107   -5.6875486            0   -4.6209611    0.6450072 
     900   0.70789378   -5.6825117            0   -4.6206752   0.67079907 
    1000   0.70324302   -5.6753075            0   -4.6204471   0.71004301 
Loop time of 7.94848 on 4 procs for 1000 steps with 256000 atoms

Pair  time (%) = 4.79772 (60.3603)
Neigh time (%) = 5.11408e-05 (0.000643403)
Comm  time (%) = 1.32216 (16.6341)
Outpt time (%) = 0.0349077 (0.439174)
Other time (%) = 1.79364 (22.5658)

Nlocal:    64000 ave 64090 max 63900 min
Histogram: 1 0 0 1 0 0 0 0 1 1
Nghost:    30521 ave 30604 max 30461 min
Histogram: 1 0 0 2 0 0 0 0 0 1
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0

Total # of neighbors = 0
Ave neighs/atom = 0
Neighbor list builds = 50
Dangerous builds = 0
